# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_about
_audit_block_doi                 10.5517/cc10cyp0
_database_code_depnum_ccdc_archive 'CCDC 935012'
_audit_update_record             
;
2014-10-29 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H16 O7 S'
_chemical_formula_weight         268.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P2(1)2(1)2(1) '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.543(2)
_cell_length_b                   9.544(2)
_cell_length_c                   25.269(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2301.6(10)
_cell_formula_units_Z            7
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4049
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      25.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             994
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9246
_exptl_absorpt_correction_T_max  0.9739
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker CCD APEX 2'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27432
_diffrn_reflns_av_R_equivalents  0.1324
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4049
_reflns_number_gt                2595
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1074P)²+4.6559P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(17)
_refine_ls_number_reflns         4049
_refine_ls_number_parameters     287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1881
_refine_ls_wR_factor_gt          0.1484
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_restrained_S_all      0.857
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.84581(18) 0.65364(19) 0.76142(7) 0.0402(4) Uiso 1 1 d . . .
S2 S 0.90382(18) 0.59576(19) 0.98869(7) 0.0409(5) Uiso 1 1 d . . .
O7 O 0.8216(5) 0.6426(5) 1.03277(19) 0.0502(13) Uani 1 1 d . . .
O12 O 0.6860(5) 0.8936(5) 0.7087(2) 0.0442(12) Uani 1 1 d . . .
O1 O 1.1429(4) 0.4355(5) 1.0415(2) 0.0439(12) Uani 1 1 d . . .
O11 O 0.8920(5) 0.5707(5) 0.7170(2) 0.0500(13) Uani 1 1 d . . .
O3 O 1.0763(4) 0.1572(5) 1.00162(17) 0.0389(11) Uani 1 1 d . . .
O14 O 0.4069(5) 0.8261(4) 0.74827(17) 0.0383(11) Uani 1 1 d . . .
O8 O 0.6075(5) 0.6539(5) 0.85118(18) 0.0485(12) Uani 1 1 d . . .
H8 H 0.6911 0.6491 0.8585 0.073 Uiso 1 1 calc R . .
O2 O 0.8930(5) 0.1667(5) 1.06377(18) 0.0419(11) Uani 1 1 d . . .
O5 O 0.9032(5) 0.3572(5) 0.89867(18) 0.0491(12) Uani 1 1 d . . .
H5 H 0.8979 0.4406 0.8911 0.074 Uiso 1 1 calc R . .
O13 O 0.4162(5) 0.6429(5) 0.68620(18) 0.0428(12) Uani 1 1 d . . .
O6 O 0.8566(6) 0.6327(5) 0.9364(2) 0.0595(15) Uani 1 1 d . . .
O10 O 0.8831(5) 0.6066(6) 0.8137(2) 0.0588(15) Uani 1 1 d . . .
C16 C 0.6594(6) 0.6719(6) 0.7559(3) 0.0318(14) Uani 1 1 d . . .
H16 H 0.6200 0.5779 0.7512 0.038 Uiso 1 1 calc R . .
C4 C 0.9215(6) 0.4108(6) 0.9938(2) 0.0297(14) Uani 1 1 d . . .
H4 H 0.8276 0.3712 0.9985 0.036 Uiso 1 1 calc R . .
C15 C 0.6268(7) 0.7559(6) 0.7060(3) 0.0362(16) Uani 1 1 d . . .
H15 H 0.6629 0.7066 0.6748 0.043 Uiso 1 1 calc R . .
C11 C 0.4337(7) 0.7438(7) 0.7947(3) 0.0357(16) Uani 1 1 d . . .
H11 H 0.3982 0.6487 0.7889 0.043 Uiso 1 1 calc R . .
C5 C 0.9876(7) 0.3405(7) 0.9451(3) 0.0378(16) Uani 1 1 d . . .
H5A H 1.0821 0.3773 0.9390 0.045 Uiso 1 1 calc R . .
C6 C 0.9931(6) 0.1838(7) 0.9552(2) 0.0313(15) Uani 1 1 d . . .
H6 H 0.8978 0.1486 0.9610 0.038 Uiso 1 1 calc R . .
C12 C 0.5897(7) 0.7368(7) 0.8045(3) 0.0347(15) Uani 1 1 d . . .
H12 H 0.6267 0.8313 0.8104 0.042 Uiso 1 1 calc R . .
C22 C 1.0610(7) 0.1019(7) 0.9109(3) 0.0446(18) Uiso 1 1 d . . .
H22A H 1.0200 0.1298 0.8774 0.054 Uiso 1 1 calc R . .
H22B H 1.1603 0.1234 0.9098 0.054 Uiso 1 1 calc R . .
C13 C 0.3524(7) 0.8104(8) 0.8389(3) 0.0466(18) Uani 1 1 d . . .
H13A H 0.3814 0.7698 0.8723 0.056 Uiso 1 1 calc R . .
H13B H 0.3727 0.9099 0.8400 0.056 Uiso 1 1 calc R . .
C3 C 1.0068(6) 0.3770(7) 1.0437(3) 0.0366(16) Uani 1 1 d . . .
H3 H 0.9576 0.4133 1.0748 0.044 Uiso 1 1 calc R . .
C2 C 1.0249(7) 0.2189(7) 1.0492(3) 0.0375(16) Uani 1 1 d . . .
H2 H 1.0916 0.2000 1.0778 0.045 Uiso 1 1 calc R . .
C18 C 0.9048(8) 0.8276(8) 0.7514(3) 0.054(2) Uani 1 1 d . . .
H18A H 0.8835 0.8836 0.7825 0.065 Uiso 1 1 calc R . .
H18B H 1.0056 0.8277 0.7465 0.065 Uiso 1 1 calc R . .
C21 C 1.0775(8) 0.6542(8) 0.9983(3) 0.0525(19) Uiso 1 1 d . . .
H21A H 1.1329 0.6328 0.9671 0.063 Uiso 1 1 calc R . .
H21B H 1.0778 0.7550 1.0032 0.063 Uiso 1 1 calc R . .
C10 C 0.4687(7) 0.7750(7) 0.7011(3) 0.0363(16) Uani 1 1 d . . .
H10 H 0.4498 0.8418 0.6726 0.044 Uiso 1 1 calc R . .
C17 C 0.8354(8) 0.8912(8) 0.7037(3) 0.057(2) Uani 1 1 d . . .
H17A H 0.8694 0.9861 0.6989 0.068 Uiso 1 1 calc R . .
H17B H 0.8608 0.8376 0.6725 0.068 Uiso 1 1 calc R . .
C7 C 1.1419(8) 0.5843(8) 1.0462(3) 0.058(2) Uani 1 1 d . . .
H7A H 1.2373 0.6175 1.0505 0.069 Uiso 1 1 calc R . .
H7B H 1.0894 0.6106 1.0775 0.069 Uiso 1 1 calc R . .
C1 C 0.8916(9) 0.0178(7) 1.0724(3) 0.058(2) Uani 1 1 d . . .
H1A H 0.7988 -0.0112 1.0822 0.086 Uiso 1 1 calc R . .
H1B H 0.9558 -0.0054 1.1003 0.086 Uiso 1 1 calc R . .
H1C H 0.9191 -0.0294 1.0405 0.086 Uiso 1 1 calc R . .
C14 C 0.2680(7) 0.6422(9) 0.6772(3) 0.058(2) Uani 1 1 d . . .
H14A H 0.2387 0.5498 0.6670 0.088 Uiso 1 1 calc R . .
H14B H 0.2456 0.7072 0.6494 0.088 Uiso 1 1 calc R . .
H14C H 0.2203 0.6693 0.7090 0.088 Uiso 1 1 calc R . .
O9 O 0.2070(6) 0.7906(8) 0.8323(2) 0.081(2) Uani 1 1 d . . .
H9 H 0.1650 0.8285 0.8567 0.122 Uiso 1 1 calc R . .
O4 O 1.0431(8) -0.0430(6) 0.9180(2) 0.086(2) Uani 1 1 d . . .
H4A H 1.0067 -0.0766 0.8915 0.129 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O10 1.439(5) . ?
S1 O11 1.442(5) . ?
S1 C18 1.771(8) . ?
S1 C16 1.793(6) . ?
S2 O7 1.434(5) . ?
S2 O6 1.440(5) . ?
S2 C21 1.765(8) . ?
S2 C4 1.778(6) . ?
O12 C15 1.432(8) . ?
O12 C17 1.432(9) . ?
O1 C3 1.415(7) . ?
O1 C7 1.425(9) . ?
O3 C2 1.425(8) . ?
O3 C6 1.438(7) . ?
O14 C10 1.416(8) . ?
O14 C11 1.435(8) . ?
O8 C12 1.431(8) . ?
O2 C2 1.403(8) . ?
O2 C1 1.438(8) . ?
O5 C5 1.432(8) . ?
O13 C10 1.408(8) . ?
O13 C14 1.433(8) . ?
C16 C12 1.528(9) . ?
C16 C15 1.527(9) . ?
C4 C5 1.536(9) . ?
C4 C3 1.534(9) . ?
C15 C10 1.525(9) . ?
C11 C13 1.501(9) . ?
C11 C12 1.510(9) . ?
C5 C6 1.519(9) . ?
C6 C22 1.512(9) . ?
C22 O4 1.404(9) . ?
C13 O9 1.410(9) . ?
C3 C2 1.525(9) . ?
C18 C17 1.504(11) . ?
C21 C7 1.512(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 S1 O11 117.8(3) . . ?
O10 S1 C18 110.2(4) . . ?
O11 S1 C18 107.8(4) . . ?
O10 S1 C16 110.3(3) . . ?
O11 S1 C16 107.2(3) . . ?
C18 S1 C16 102.3(3) . . ?
O7 S2 O6 117.7(3) . . ?
O7 S2 C21 108.0(3) . . ?
O6 S2 C21 110.0(4) . . ?
O7 S2 C4 107.8(3) . . ?
O6 S2 C4 109.8(3) . . ?
C21 S2 C4 102.4(3) . . ?
C15 O12 C17 111.9(5) . . ?
C3 O1 C7 112.6(5) . . ?
C2 O3 C6 115.1(4) . . ?
C10 O14 C11 115.1(5) . . ?
C2 O2 C1 113.5(6) . . ?
C10 O13 C14 113.4(6) . . ?
C12 C16 C15 111.3(5) . . ?
C12 C16 S1 114.1(4) . . ?
C15 C16 S1 108.5(4) . . ?
C5 C4 C3 110.3(5) . . ?
C5 C4 S2 114.5(4) . . ?
C3 C4 S2 108.6(4) . . ?
O12 C15 C10 106.5(5) . . ?
O12 C15 C16 111.2(5) . . ?
C10 C15 C16 109.3(5) . . ?
O14 C11 C13 106.5(5) . . ?
O14 C11 C12 109.5(5) . . ?
C13 C11 C12 114.0(6) . . ?
O5 C5 C6 105.5(5) . . ?
O5 C5 C4 112.1(5) . . ?
C6 C5 C4 108.0(5) . . ?
O3 C6 C5 109.3(5) . . ?
O3 C6 C22 106.0(5) . . ?
C5 C6 C22 113.5(6) . . ?
O8 C12 C11 106.1(5) . . ?
O8 C12 C16 112.7(5) . . ?
C11 C12 C16 108.4(5) . . ?
O4 C22 C6 111.3(6) . . ?
O9 C13 C11 111.3(6) . . ?
O1 C3 C2 106.9(5) . . ?
O1 C3 C4 111.8(5) . . ?
C2 C3 C4 110.1(5) . . ?
O2 C2 O3 112.6(5) . . ?
O2 C2 C3 105.8(5) . . ?
O3 C2 C3 111.8(6) . . ?
C17 C18 S1 110.6(5) . . ?
C7 C21 S2 110.6(5) . . ?
O13 C10 O14 112.7(5) . . ?
O13 C10 C15 105.4(5) . . ?
O14 C10 C15 112.7(6) . . ?
O12 C17 C18 112.0(6) . . ?
O1 C7 C21 112.1(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 S1 C16 C12 41.1(5) . . . . ?
O11 S1 C16 C12 170.6(4) . . . . ?
C18 S1 C16 C12 -76.1(5) . . . . ?
O10 S1 C16 C15 165.8(5) . . . . ?
O11 S1 C16 C15 -64.7(5) . . . . ?
C18 S1 C16 C15 48.6(5) . . . . ?
O7 S2 C4 C5 171.0(4) . . . . ?
O6 S2 C4 C5 41.6(5) . . . . ?
C21 S2 C4 C5 -75.2(5) . . . . ?
O7 S2 C4 C3 -65.2(5) . . . . ?
O6 S2 C4 C3 165.4(4) . . . . ?
C21 S2 C4 C3 48.6(5) . . . . ?
C17 O12 C15 C10 -169.4(6) . . . . ?
C17 O12 C15 C16 71.6(7) . . . . ?
C12 C16 C15 O12 64.8(7) . . . . ?
S1 C16 C15 O12 -61.6(6) . . . . ?
C12 C16 C15 C10 -52.6(7) . . . . ?
S1 C16 C15 C10 -178.9(4) . . . . ?
C10 O14 C11 C13 -176.5(5) . . . . ?
C10 O14 C11 C12 59.8(7) . . . . ?
C3 C4 C5 O5 173.9(5) . . . . ?
S2 C4 C5 O5 -63.3(6) . . . . ?
C3 C4 C5 C6 58.1(6) . . . . ?
S2 C4 C5 C6 -179.1(4) . . . . ?
C2 O3 C6 C5 60.8(7) . . . . ?
C2 O3 C6 C22 -176.5(5) . . . . ?
O5 C5 C6 O3 -179.9(5) . . . . ?
C4 C5 C6 O3 -59.9(6) . . . . ?
O5 C5 C6 C22 62.0(7) . . . . ?
C4 C5 C6 C22 -178.0(5) . . . . ?
O14 C11 C12 O8 179.8(5) . . . . ?
C13 C11 C12 O8 60.6(7) . . . . ?
O14 C11 C12 C16 -58.9(7) . . . . ?
C13 C11 C12 C16 -178.1(5) . . . . ?
C15 C16 C12 O8 174.7(5) . . . . ?
S1 C16 C12 O8 -62.1(6) . . . . ?
C15 C16 C12 C11 57.6(7) . . . . ?
S1 C16 C12 C11 -179.2(4) . . . . ?
O3 C6 C22 O4 69.8(7) . . . . ?
C5 C6 C22 O4 -170.3(6) . . . . ?
O14 C11 C13 O9 70.2(7) . . . . ?
C12 C11 C13 O9 -169.0(6) . . . . ?
C7 O1 C3 C2 -169.1(6) . . . . ?
C7 O1 C3 C4 70.4(7) . . . . ?
C5 C4 C3 O1 65.2(7) . . . . ?
S2 C4 C3 O1 -61.0(6) . . . . ?
C5 C4 C3 C2 -53.4(7) . . . . ?
S2 C4 C3 C2 -179.7(4) . . . . ?
C1 O2 C2 O3 59.5(7) . . . . ?
C1 O2 C2 C3 -178.2(6) . . . . ?
C6 O3 C2 O2 62.9(7) . . . . ?
C6 O3 C2 C3 -56.1(7) . . . . ?
O1 C3 C2 O2 166.3(5) . . . . ?
C4 C3 C2 O2 -72.0(7) . . . . ?
O1 C3 C2 O3 -70.8(6) . . . . ?
C4 C3 C2 O3 50.9(7) . . . . ?
O10 S1 C18 C17 -165.2(5) . . . . ?
O11 S1 C18 C17 65.0(6) . . . . ?
C16 S1 C18 C17 -47.9(6) . . . . ?
O7 S2 C21 C7 65.4(6) . . . . ?
O6 S2 C21 C7 -164.8(5) . . . . ?
C4 S2 C21 C7 -48.1(6) . . . . ?
C14 O13 C10 O14 59.5(7) . . . . ?
C14 O13 C10 C15 -177.1(6) . . . . ?
C11 O14 C10 O13 63.6(7) . . . . ?
C11 O14 C10 C15 -55.6(7) . . . . ?
O12 C15 C10 O13 166.6(5) . . . . ?
C16 C15 C10 O13 -73.1(7) . . . . ?
O12 C15 C10 O14 -70.0(7) . . . . ?
C16 C15 C10 O14 50.2(7) . . . . ?
C15 O12 C17 C18 -69.7(8) . . . . ?
S1 C18 C17 O12 59.1(7) . . . . ?
C3 O1 C7 C21 -68.6(8) . . . . ?
S2 C21 C7 O1 58.5(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.068
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ab2rout
_audit_block_doi                 10.5517/cc13mb68
_database_code_depnum_ccdc_archive 'CCDC 1031469'
_audit_update_record             
;
2014-10-29 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H29 N O6 S'
_chemical_formula_weight         411.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   8.0439(7)
_cell_length_b                   9.9065(9)
_cell_length_c                   12.9817(12)
_cell_angle_alpha                89.535(3)
_cell_angle_beta                 90.022(3)
_cell_angle_gamma                89.979(3)
_cell_volume                     1034.44(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5860
_cell_measurement_theta_min      1.57
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             440
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9553
_exptl_absorpt_correction_T_max  0.9792
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker CCD APEX 2'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12528
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_sigmaI/netI    0.1599
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5860
_reflns_number_gt                2831
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0567P)²+0.4856P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.56(16)
_refine_ls_number_reflns         5860
_refine_ls_number_parameters     505
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1754
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.1770
_refine_ls_wR_factor_gt          0.1299
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3879(14) 0.6329(11) 0.7064(8) 0.078(3) Uani 1 1 d . . .
H1A H -0.4498 0.6702 0.7636 0.094 Uiso 1 1 calc R . .
H1B H -0.2731 0.6612 0.7136 0.094 Uiso 1 1 calc R . .
C2 C -0.4552(18) 0.6900(14) 0.6088(11) 0.115(5) Uani 1 1 d . . .
H2A H -0.5734 0.6712 0.6060 0.139 Uiso 1 1 calc R . .
H2B H -0.4418 0.7873 0.6100 0.139 Uiso 1 1 calc R . .
C3 C -0.3801(17) 0.6403(14) 0.5176(11) 0.106(4) Uani 1 1 d . . .
H3A H -0.4007 0.5442 0.5121 0.127 Uiso 1 1 calc R . .
H3B H -0.2608 0.6540 0.5208 0.127 Uiso 1 1 calc R . .
C4 C -0.4521(16) 0.7148(16) 0.4207(10) 0.128(5) Uani 1 1 d . . .
H4A H -0.3972 0.6827 0.3599 0.193 Uiso 1 1 calc R . .
H4B H -0.4341 0.8101 0.4270 0.193 Uiso 1 1 calc R . .
H4C H -0.5691 0.6972 0.4156 0.193 Uiso 1 1 calc R . .
C5 C -0.5573(13) 0.4230(12) 0.7050(9) 0.070(3) Uani 1 1 d . . .
H5A H -0.5458 0.3258 0.7002 0.083 Uiso 1 1 calc R . .
H5B H -0.6075 0.4549 0.6414 0.083 Uiso 1 1 calc R . .
C6 C -0.6737(13) 0.4537(11) 0.7921(8) 0.067(3) Uani 1 1 d . . .
H6A H -0.7843 0.4218 0.7753 0.081 Uiso 1 1 calc R . .
H6B H -0.6794 0.5506 0.8018 0.081 Uiso 1 1 calc R . .
C7 C -0.3844(10) 0.4102(9) 0.9090(7) 0.044(2) Uani 1 1 d . . .
H7 H -0.3699 0.4944 0.9471 0.053 Uiso 1 1 calc R . .
C8 C -0.2943(10) 0.4300(9) 0.8025(7) 0.050(3) Uani 1 1 d . . .
H8 H -0.2109 0.5003 0.8145 0.060 Uiso 1 1 calc R . .
C9 C -0.1960(11) 0.3068(10) 0.7712(7) 0.053(3) Uani 1 1 d . . .
H9 H -0.1439 0.3263 0.7045 0.064 Uiso 1 1 calc R . .
C10 C -0.2217(13) 0.0745(9) 0.7235(9) 0.078(3) Uani 1 1 d . . .
H10A H -0.3022 0.0032 0.7190 0.117 Uiso 1 1 calc R . .
H10B H -0.1361 0.0490 0.7714 0.117 Uiso 1 1 calc R . .
H10C H -0.1734 0.0903 0.6569 0.117 Uiso 1 1 calc R . .
C11 C -0.2952(9) 0.3014(9) 0.9695(7) 0.043(2) Uani 1 1 d . . .
H11 H -0.3367 0.2139 0.9460 0.051 Uiso 1 1 calc R . .
C12 C -0.1095(10) 0.3063(10) 0.9483(8) 0.050(3) Uani 1 1 d . . .
H12 H -0.0682 0.3961 0.9663 0.060 Uiso 1 1 calc R . .
C13 C -0.0227(11) 0.2024(9) 1.0161(8) 0.055(3) Uani 1 1 d . . .
H13A H -0.0492 0.1124 0.9920 0.066 Uiso 1 1 calc R . .
H13B H 0.0967 0.2145 1.0111 0.066 Uiso 1 1 calc R . .
C14 C -0.2483(11) 0.2042(9) 1.1296(7) 0.046(2) Uani 1 1 d . . .
H14 H -0.2841 0.1177 1.1011 0.056 Uiso 1 1 calc R . .
C15 C -0.2897(11) 0.2076(10) 1.2406(8) 0.052(3) Uani 1 1 d . . .
C16 C -0.4021(12) 0.2976(10) 1.2797(8) 0.065(3) Uani 1 1 d . . .
H16 H -0.4563 0.3581 1.2360 0.078 Uiso 1 1 calc R . .
C17 C -0.4346(15) 0.2984(14) 1.3838(10) 0.096(4) Uani 1 1 d . . .
H17 H -0.5066 0.3632 1.4099 0.115 Uiso 1 1 calc R . .
C18 C -0.3658(16) 0.2086(15) 1.4490(10) 0.094(4) Uani 1 1 d . . .
H18 H -0.3888 0.2110 1.5191 0.113 Uiso 1 1 calc R . .
C19 C -0.2587(16) 0.1115(13) 1.4088(9) 0.095(4) Uani 1 1 d . . .
H19 H -0.2132 0.0454 1.4516 0.115 Uiso 1 1 calc R . .
C20 C -0.2212(14) 0.1143(11) 1.3064(9) 0.075(3) Uani 1 1 d . . .
H20 H -0.1470 0.0511 1.2805 0.090 Uiso 1 1 calc R . .
C21 C 0.1114(14) 0.4901(11) 1.2433(9) 0.081(3) Uani 1 1 d . . .
H21A H 0.2259 0.4615 1.2347 0.098 Uiso 1 1 calc R . .
H21B H 0.0485 0.4533 1.1863 0.098 Uiso 1 1 calc R . .
C22 C 0.0467(17) 0.4276(13) 1.3409(10) 0.100(4) Uani 1 1 d . . .
H22A H -0.0726 0.4418 1.3437 0.120 Uiso 1 1 calc R . .
H22B H 0.0658 0.3310 1.3383 0.120 Uiso 1 1 calc R . .
C23 C 0.1180(16) 0.4777(15) 1.4325(11) 0.110(5) Uani 1 1 d . . .
H23A H 0.0964 0.5738 1.4372 0.132 Uiso 1 1 calc R . .
H23B H 0.2375 0.4648 1.4304 0.132 Uiso 1 1 calc R . .
C25 C -0.0574(13) 0.7015(11) 1.2473(8) 0.066(3) Uani 1 1 d . . .
H25A H -0.0442 0.7987 1.2505 0.079 Uiso 1 1 calc R . .
H25B H -0.1058 0.6711 1.3118 0.079 Uiso 1 1 calc R . .
C26 C -0.1755(12) 0.6669(11) 1.1588(8) 0.069(3) Uani 1 1 d . . .
H26A H -0.2869 0.6979 1.1748 0.083 Uiso 1 1 calc R . .
H26B H -0.1794 0.5698 1.1498 0.083 Uiso 1 1 calc R . .
C27 C 0.1149(10) 0.7135(9) 1.0428(7) 0.049(3) Uani 1 1 d . . .
H27 H 0.1321 0.6299 1.0044 0.059 Uiso 1 1 calc R . .
C28 C 0.2038(11) 0.6941(9) 1.1516(7) 0.047(2) Uani 1 1 d . . .
H28 H 0.2877 0.6245 1.1388 0.056 Uiso 1 1 calc R . .
C29 C 0.3039(11) 0.8152(9) 1.1793(7) 0.047(2) Uani 1 1 d . . .
H29 H 0.3563 0.7964 1.2460 0.056 Uiso 1 1 calc R . .
C30 C 0.2796(14) 1.0487(10) 1.2259(9) 0.080(3) Uani 1 1 d . . .
H30A H 0.1995 1.1202 1.2312 0.120 Uiso 1 1 calc R . .
H30B H 0.3635 1.0737 1.1768 0.120 Uiso 1 1 calc R . .
H30C H 0.3302 1.0332 1.2919 0.120 Uiso 1 1 calc R . .
C31 C 0.3927(10) 0.8200(9) 1.0028(8) 0.047(3) Uani 1 1 d . . .
H31 H 0.4330 0.7301 0.9839 0.056 Uiso 1 1 calc R . .
C32 C 0.2047(10) 0.8242(10) 0.9849(7) 0.049(3) Uani 1 1 d . . .
H32 H 0.1618 0.9118 1.0072 0.059 Uiso 1 1 calc R . .
C33 C 0.4775(11) 0.9217(10) 0.9352(8) 0.057(3) Uani 1 1 d . . .
H33A H 0.4517 1.0119 0.9589 0.068 Uiso 1 1 calc R . .
H33B H 0.5969 0.9093 0.9394 0.068 Uiso 1 1 calc R . .
C34 C 0.2506(10) 0.9182(9) 0.8223(7) 0.043(2) Uani 1 1 d . . .
H34 H 0.2132 1.0041 0.8511 0.052 Uiso 1 1 calc R . .
C35 C 0.2112(11) 0.9147(10) 0.7096(8) 0.053(3) Uani 1 1 d . . .
C36 C 0.0971(12) 0.8260(11) 0.6696(9) 0.073(3) Uani 1 1 d . . .
H36 H 0.0410 0.7663 0.7130 0.088 Uiso 1 1 calc R . .
C37 C 0.0657(15) 0.8257(13) 0.5642(10) 0.087(4) Uani 1 1 d . . .
H37 H -0.0057 0.7613 0.5369 0.104 Uiso 1 1 calc R . .
C38 C 0.1369(16) 0.9169(15) 0.5015(9) 0.090(4) Uani 1 1 d . . .
H38 H 0.1138 0.9161 0.4313 0.108 Uiso 1 1 calc R . .
C39 C 0.2795(14) 1.0066(12) 0.6436(9) 0.079(4) Uani 1 1 d . . .
H39 H 0.3541 1.0691 0.6700 0.094 Uiso 1 1 calc R . .
C40 C 0.2442(17) 1.0117(11) 0.5408(9) 0.085(4) Uani 1 1 d . . .
H40 H 0.2913 1.0774 0.4985 0.102 Uiso 1 1 calc R . .
C056 C 0.0461(16) 0.4049(18) 1.5294(10) 0.144(6) Uani 1 1 d . . .
H05A H 0.0979 0.4401 1.5901 0.216 Uiso 1 1 calc R . .
H05B H 0.0676 0.3098 1.5250 0.216 Uiso 1 1 calc R . .
H05C H -0.0717 0.4199 1.5328 0.216 Uiso 1 1 calc R . .
N1 N -0.3953(9) 0.4806(8) 0.7133(6) 0.056(2) Uani 1 1 d . . .
N2 N 0.1065(9) 0.6386(7) 1.2346(6) 0.052(2) Uani 1 1 d . . .
O1 O -0.6765(7) 0.4413(6) 0.9962(5) 0.0611(18) Uani 1 1 d . . .
O2 O -0.6317(7) 0.2328(6) 0.8956(5) 0.064(2) Uani 1 1 d . . .
O3 O -0.3024(7) 0.1967(6) 0.7586(5) 0.0563(17) Uani 1 1 d . . .
O4 O -0.0683(7) 0.2805(6) 0.8430(5) 0.0552(19) Uani 1 1 d . . .
O5 O -0.3282(7) 0.3107(5) 1.0751(4) 0.0410(14) Uani 1 1 d . . .
O6 O -0.0731(7) 0.2153(6) 1.1206(5) 0.0516(17) Uani 1 1 d . . .
O7 O -0.1783(8) 0.6808(6) 0.9569(5) 0.0660(19) Uani 1 1 d . . .
O8 O -0.1311(7) 0.8898(6) 1.0546(6) 0.066(2) Uani 1 1 d . . .
O9 O 0.1740(7) 0.8095(5) 0.8764(5) 0.0445(15) Uani 1 1 d . . .
O10 O 0.4248(7) 0.9075(6) 0.8320(5) 0.0538(18) Uani 1 1 d . . .
O11 O 0.1975(7) 0.9267(6) 1.1925(5) 0.0575(18) Uani 1 1 d . . .
O12 O 0.4316(7) 0.8415(6) 1.1085(5) 0.0569(19) Uani 1 1 d . . .
S1 S -0.6052(3) 0.3752(2) 0.9071(2) 0.0508(7) Uani 1 1 d . . .
S2 S -0.1049(3) 0.7457(2) 1.0432(2) 0.0526(8) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.485(14) . ?
C1 N1 1.512(12) . ?
C2 C3 1.421(16) . ?
C3 C4 1.564(16) . ?
C5 N1 1.427(11) . ?
C5 C6 1.501(13) . ?
C6 S1 1.765(10) . ?
C7 C11 1.509(11) . ?
C7 C8 1.573(13) . ?
C7 S1 1.809(8) . ?
C8 N1 1.498(11) . ?
C8 C9 1.512(12) . ?
C9 O3 1.397(10) . ?
C9 O4 1.409(10) . ?
C10 O3 1.451(9) . ?
C11 O5 1.401(9) . ?
C11 C12 1.520(10) . ?
C12 O4 1.432(11) . ?
C12 C13 1.518(11) . ?
C13 O6 1.424(11) . ?
C14 O6 1.418(9) . ?
C14 O5 1.419(9) . ?
C14 C15 1.480(12) . ?
C15 C20 1.368(12) . ?
C15 C16 1.370(12) . ?
C16 C17 1.377(14) . ?
C17 C18 1.342(14) . ?
C18 C19 1.395(15) . ?
C19 C20 1.363(14) . ?
C21 N2 1.475(12) . ?
C21 C22 1.499(15) . ?
C22 C23 1.414(15) . ?
C23 C056 1.557(17) . ?
C25 N2 1.468(11) . ?
C25 C26 1.532(13) . ?
C26 S2 1.779(10) . ?
C27 C32 1.510(12) . ?
C27 C28 1.593(13) . ?
C27 S2 1.796(9) . ?
C28 N2 1.438(11) . ?
C28 C29 1.491(11) . ?
C29 O12 1.402(10) . ?
C29 O11 1.409(9) . ?
C30 O11 1.447(10) . ?
C31 O12 1.424(11) . ?
C31 C33 1.495(12) . ?
C31 C32 1.531(11) . ?
C32 O9 1.438(10) . ?
C33 O10 1.414(11) . ?
C34 O10 1.411(9) . ?
C34 O9 1.421(9) . ?
C34 C35 1.497(12) . ?
C35 C39 1.361(13) . ?
C35 C36 1.376(13) . ?
C36 C37 1.392(13) . ?
C37 C38 1.340(15) . ?
C38 C40 1.377(15) . ?
C39 C40 1.365(14) . ?
O1 S1 1.452(6) . ?
O2 S1 1.436(6) . ?
O7 S2 1.424(6) . ?
O8 S2 1.452(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 114.1(10) . . ?
C3 C2 C1 115.1(12) . . ?
C2 C3 C4 110.4(12) . . ?
N1 C5 C6 115.4(9) . . ?
C5 C6 S1 110.6(7) . . ?
C11 C7 C8 108.7(7) . . ?
C11 C7 S1 109.7(6) . . ?
C8 C7 S1 117.6(6) . . ?
N1 C8 C9 110.0(8) . . ?
N1 C8 C7 117.9(7) . . ?
C9 C8 C7 112.5(7) . . ?
O3 C9 O4 112.5(8) . . ?
O3 C9 C8 110.1(7) . . ?
O4 C9 C8 110.4(8) . . ?
O5 C11 C7 111.5(7) . . ?
O5 C11 C12 111.2(7) . . ?
C7 C11 C12 110.6(7) . . ?
O4 C12 C13 108.7(8) . . ?
O4 C12 C11 113.2(7) . . ?
C13 C12 C11 109.0(7) . . ?
O6 C13 C12 110.8(8) . . ?
O6 C14 O5 110.6(7) . . ?
O6 C14 C15 107.6(7) . . ?
O5 C14 C15 111.2(7) . . ?
C20 C15 C16 118.2(10) . . ?
C20 C15 C14 119.8(9) . . ?
C16 C15 C14 121.9(9) . . ?
C15 C16 C17 119.8(10) . . ?
C18 C17 C16 122.1(12) . . ?
C17 C18 C19 118.3(12) . . ?
C20 C19 C18 119.5(11) . . ?
C19 C20 C15 121.8(11) . . ?
N2 C21 C22 117.4(10) . . ?
C23 C22 C21 115.1(12) . . ?
C22 C23 C056 111.4(12) . . ?
N2 C25 C26 112.0(8) . . ?
C25 C26 S2 109.5(7) . . ?
C32 C27 C28 108.0(7) . . ?
C32 C27 S2 110.1(6) . . ?
C28 C27 S2 117.3(6) . . ?
N2 C28 C29 114.7(8) . . ?
N2 C28 C27 117.5(7) . . ?
C29 C28 C27 111.3(7) . . ?
O12 C29 O11 112.5(7) . . ?
O12 C29 C28 112.6(8) . . ?
O11 C29 C28 109.5(7) . . ?
O12 C31 C33 111.1(8) . . ?
O12 C31 C32 111.0(7) . . ?
C33 C31 C32 110.1(7) . . ?
O9 C32 C27 109.1(8) . . ?
O9 C32 C31 108.4(7) . . ?
C27 C32 C31 112.2(7) . . ?
O10 C33 C31 110.3(8) . . ?
O10 C34 O9 109.3(7) . . ?
O10 C34 C35 107.1(7) . . ?
O9 C34 C35 111.6(7) . . ?
C39 C35 C36 117.2(10) . . ?
C39 C35 C34 120.6(10) . . ?
C36 C35 C34 122.0(9) . . ?
C35 C36 C37 119.9(10) . . ?
C38 C37 C36 120.9(12) . . ?
C37 C38 C40 120.1(12) . . ?
C35 C39 C40 123.4(11) . . ?
C39 C40 C38 118.2(11) . . ?
C5 N1 C8 115.0(7) . . ?
C5 N1 C1 115.6(8) . . ?
C8 N1 C1 110.6(7) . . ?
C28 N2 C25 114.4(7) . . ?
C28 N2 C21 114.7(8) . . ?
C25 N2 C21 116.0(8) . . ?
C9 O3 C10 114.6(7) . . ?
C9 O4 C12 115.4(7) . . ?
C11 O5 C14 110.4(6) . . ?
C14 O6 C13 110.8(7) . . ?
C34 O9 C32 109.1(6) . . ?
C34 O10 C33 111.9(7) . . ?
C29 O11 C30 114.6(7) . . ?
C29 O12 C31 116.2(7) . . ?
O2 S1 O1 118.2(4) . . ?
O2 S1 C6 107.0(5) . . ?
O1 S1 C6 110.6(4) . . ?
O2 S1 C7 109.7(4) . . ?
O1 S1 C7 106.8(4) . . ?
C6 S1 C7 103.6(5) . . ?
O7 S2 O8 118.1(4) . . ?
O7 S2 C26 109.4(5) . . ?
O8 S2 C26 107.1(5) . . ?
O7 S2 C27 108.9(4) . . ?
O8 S2 C27 108.5(4) . . ?
C26 S2 C27 103.9(5) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.054
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ab
_audit_block_doi                 10.5517/cc13mb79
_database_code_depnum_ccdc_archive 'CCDC 1031470'
_audit_update_record             
;
2014-10-29 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H35 N O6 S'
_chemical_formula_weight         489.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   29.038(6)
_cell_length_b                   5.6706(12)
_cell_length_c                   19.411(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.093(6)
_cell_angle_gamma                90.00
_cell_volume                     2677.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9537
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18380
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_av_sigmaI/netI    0.1772
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         28.34
_reflns_number_total             6065
_reflns_number_gt                2588
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0899P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(19)
_refine_ls_number_reflns         6065
_refine_ls_number_parameters     307
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2378
_refine_ls_R_factor_gt           0.1047
_refine_ls_wR_factor_ref         0.2417
_refine_ls_wR_factor_gt          0.1834
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.004

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.18631(6) 1.1957(3) 0.89183(9) 0.0523(4) Uani 1 1 d . . .
O002 O 0.04451(16) 0.9694(8) 0.6839(2) 0.0544(12) Uani 1 1 d . . .
O003 O 0.04382(18) 1.2656(8) 0.7663(3) 0.0597(13) Uani 1 1 d . . .
O004 O 0.18811(17) 0.9571(8) 0.7545(3) 0.0579(12) Uani 1 1 d . . .
O005 O 0.15965(18) 1.3996(7) 0.8404(3) 0.0621(13) Uani 1 1 d . . .
O006 O 0.24430(16) 1.1618(9) 0.9243(3) 0.0677(13) Uani 1 1 d . . .
O007 O 0.0771(2) 0.7293(11) 0.5909(3) 0.0834(17) Uani 1 1 d . . .
N008 N 0.0983(2) 0.9384(10) 0.9087(3) 0.0554(14) Uani 1 1 d . . .
C009 C 0.1495(2) 0.9360(10) 0.8400(4) 0.0462(16) Uani 1 1 d . . .
H009 H 0.1724 0.8048 0.8747 0.055 Uiso 1 1 calc R . .
C010 C 0.0925(3) 1.0365(12) 0.6859(4) 0.0526(17) Uani 1 1 d . . .
H010 H 0.0990 1.2060 0.6966 0.063 Uiso 1 1 calc R . .
C011 C 0.0447(3) 1.0240(11) 0.7533(4) 0.0500(17) Uani 1 1 d . . .
H011 H 0.0109 0.9578 0.7454 0.060 Uiso 1 1 calc R . .
C012 C 0.0934(2) 0.9039(10) 0.8306(4) 0.0441(14) Uani 1 1 d . . .
H012 H 0.0857 0.7350 0.8195 0.053 Uiso 1 1 calc R . .
C013 C 0.1418(2) 0.8953(11) 0.7553(3) 0.0444(15) Uani 1 1 d . . .
H013 H 0.1345 0.7272 0.7421 0.053 Uiso 1 1 calc R . .
C014 C 0.1783(2) 1.1976(14) 0.9749(3) 0.0597(16) Uani 1 1 d . . .
H01A H 0.1999 1.0707 1.0123 0.072 Uiso 1 1 calc R . .
H01B H 0.1922 1.3452 1.0045 0.072 Uiso 1 1 calc R . .
C015 C 0.0549(3) 0.8318(14) 0.9161(5) 0.073(2) Uani 1 1 d . . .
H015 H 0.0402 0.6961 0.8789 0.088 Uiso 1 1 calc R . .
C016 C 0.1191(3) 1.1686(14) 0.9482(4) 0.0665(19) Uani 1 1 d . . .
H01C H 0.1163 1.1809 0.9957 0.080 Uiso 1 1 calc R . .
H01D H 0.0970 1.2931 0.9100 0.080 Uiso 1 1 calc R . .
C017 C 0.0631(3) 0.664(2) 0.5104(4) 0.093(3) Uani 1 1 d . . .
H01E H 0.0324 0.7591 0.4699 0.112 Uiso 1 1 calc R . .
H01F H 0.0515 0.5001 0.5004 0.112 Uiso 1 1 calc R . .
C018 C -0.0045(3) 1.3755(15) 0.6992(5) 0.091(3) Uani 1 1 d . . .
H01G H -0.0037 1.5413 0.7099 0.136 Uiso 1 1 calc R . .
H01H H -0.0366 1.3063 0.6936 0.136 Uiso 1 1 calc R . .
H01I H -0.0057 1.3525 0.6493 0.136 Uiso 1 1 calc R . .
C019 C 0.0832(3) 0.9785(14) 0.6036(4) 0.071(2) Uani 1 1 d . . .
H01J H 0.0505 1.0579 0.5604 0.086 Uiso 1 1 calc R . .
H01K H 0.1142 1.0327 0.6018 0.086 Uiso 1 1 calc R . .
C020 C 0.2273(3) 0.7751(17) 0.7813(5) 0.086(3) Uani 1 1 d . . .
H02A H 0.2098 0.6340 0.7492 0.103 Uiso 1 1 calc R . .
H02B H 0.2417 0.7393 0.8385 0.103 Uiso 1 1 calc R . .
C021 C 0.0796(4) 0.7381(16) 1.0044(5) 0.102(3) Uani 1 1 d . . .
H02C H 0.1093 0.6321 1.0186 0.153 Uiso 1 1 calc R . .
H02D H 0.0517 0.6561 1.0072 0.153 Uiso 1 1 calc R . .
H02E H 0.0931 0.8680 1.0423 0.153 Uiso 1 1 calc R . .
C022 C 0.1093(4) 0.694(2) 0.4996(5) 0.091(2) Uani 1 1 d . . .
C023 C 0.2734(4) 0.845(2) 0.7725(5) 0.091(3) Uani 1 1 d . . .
C024 C 0.0059(4) 1.0001(19) 0.8916(6) 0.110(3) Uani 1 1 d . . .
H02F H -0.0097 1.0544 0.8363 0.165 Uiso 1 1 calc R . .
H02G H 0.0187 1.1327 0.9283 0.165 Uiso 1 1 calc R . .
H02H H -0.0216 0.9170 0.8951 0.165 Uiso 1 1 calc R . .
C025 C 0.1095(5) 0.835(2) 0.4483(7) 0.128(4) Uani 1 1 d . . .
H025 H 0.0789 0.9322 0.4183 0.154 Uiso 1 1 calc R . .
C026 C 0.1499(9) 0.859(5) 0.4330(12) 0.233(12) Uani 1 1 d . . .
H026 H 0.1443 0.9456 0.3885 0.280 Uiso 1 1 calc R . .
C027 C 0.2732(7) 1.027(4) 0.7359(16) 0.324(16) Uani 1 1 d . . .
H027 H 0.2476 1.1445 0.7242 0.389 Uiso 1 1 calc R . .
C028 C 0.3550(9) 0.827(11) 0.7882(14) 0.43(4) Uani 1 1 d . . .
H028 H 0.3895 0.7957 0.8348 0.517 Uiso 1 1 calc R . .
C029 C 0.3599(7) 0.911(5) 0.7550(15) 0.239(11) Uani 1 1 d . . .
H029 H 0.3896 0.9068 0.7493 0.286 Uiso 1 1 calc R . .
C030 C 0.1569(7) 0.562(3) 0.5487(11) 0.221(8) Uani 1 1 d . . .
H030 H 0.1597 0.4608 0.5885 0.265 Uiso 1 1 calc R . .
C031 C 0.3159(5) 0.719(4) 0.7992(8) 0.215(9) Uani 1 1 d . . .
H031 H 0.3207 0.5721 0.8233 0.258 Uiso 1 1 calc R . .
C032 C 0.1956(12) 0.756(6) 0.482(3) 0.285(17) Uani 1 1 d . . .
H032 H 0.2267 0.7938 0.4820 0.342 Uiso 1 1 calc R . .
C033 C 0.3117(11) 1.059(7) 0.711(2) 0.54(4) Uani 1 1 d . . .
H033 H 0.3059 1.1655 0.6704 0.647 Uiso 1 1 calc R . .
C034 C 0.1982(12) 0.581(5) 0.538(2) 0.349(18) Uani 1 1 d . . .
H034 H 0.2286 0.4823 0.5664 0.419 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O005 1.445(4) . ?
S001 O006 1.453(4) . ?
S001 C014 1.751(6) . ?
S001 C009 1.774(6) . ?
O002 C011 1.379(7) . ?
O002 C010 1.424(7) . ?
O003 C011 1.395(8) . ?
O003 C018 1.435(8) . ?
O004 C013 1.400(7) . ?
O004 C020 1.408(8) . ?
O007 C019 1.428(9) . ?
O007 C017 1.434(8) . ?
N008 C012 1.457(7) . ?
N008 C016 1.467(9) . ?
N008 C015 1.475(8) . ?
C009 C013 1.548(8) . ?
C009 C012 1.550(8) . ?
C009 H009 0.9800 . ?
C010 C019 1.505(9) . ?
C010 C013 1.549(8) . ?
C010 H010 0.9800 . ?
C011 C012 1.548(8) . ?
C011 H011 0.9800 . ?
C012 H012 0.9800 . ?
C013 H013 0.9800 . ?
C014 C016 1.508(9) . ?
C014 H01A 0.9700 . ?
C014 H01B 0.9700 . ?
C015 C021 1.546(10) . ?
C015 C024 1.555(11) . ?
C015 H015 0.9800 . ?
C016 H01C 0.9700 . ?
C016 H01D 0.9700 . ?
C017 C022 1.475(11) . ?
C017 H01E 0.9700 . ?
C017 H01F 0.9700 . ?
C018 H01G 0.9600 . ?
C018 H01H 0.9600 . ?
C018 H01I 0.9600 . ?
C019 H01J 0.9700 . ?
C019 H01K 0.9700 . ?
C020 C023 1.493(11) . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C021 H02C 0.9600 . ?
C021 H02D 0.9600 . ?
C021 H02E 0.9600 . ?
C022 C025 1.282(13) . ?
C022 C030 1.392(16) . ?
C023 C027 1.250(17) . ?
C023 C031 1.266(15) . ?
C024 H02F 0.9600 . ?
C024 H02G 0.9600 . ?
C024 H02H 0.9600 . ?
C025 C026 1.36(2) . ?
C025 H025 0.9300 . ?
C026 C032 1.28(3) . ?
C026 H026 0.9300 . ?
C027 C033 1.45(2) . ?
C027 H027 0.9300 . ?
C028 C029 0.87(4) . ?
C028 C031 1.40(3) . ?
C028 C033 1.87(5) . ?
C028 H028 0.9300 . ?
C029 C033 1.44(3) . ?
C029 H029 0.9300 . ?
C030 C034 1.33(2) . ?
C030 H030 0.9300 . ?
C031 H031 0.9300 . ?
C032 C034 1.44(4) . ?
C032 H032 0.9300 . ?
C033 H033 0.9300 . ?
C034 H034 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O005 S001 O006 117.5(3) . . ?
O005 S001 C014 109.9(3) . . ?
O006 S001 C014 107.9(3) . . ?
O005 S001 C009 110.0(2) . . ?
O006 S001 C009 109.4(3) . . ?
C014 S001 C009 100.7(3) . . ?
C011 O002 C010 115.6(5) . . ?
C011 O003 C018 111.6(6) . . ?
C013 O004 C020 113.5(5) . . ?
C019 O007 C017 112.3(7) . . ?
C012 N008 C016 116.3(5) . . ?
C012 N008 C015 116.3(5) . . ?
C016 N008 C015 116.3(5) . . ?
C013 C009 C012 108.9(5) . . ?
C013 C009 S001 114.8(4) . . ?
C012 C009 S001 115.6(4) . . ?
C013 C009 H009 105.5 . . ?
C012 C009 H009 105.5 . . ?
S001 C009 H009 105.5 . . ?
O002 C010 C019 108.0(5) . . ?
O002 C010 C013 108.1(5) . . ?
C019 C010 C013 110.8(5) . . ?
O002 C010 H010 110.0 . . ?
C019 C010 H010 110.0 . . ?
C013 C010 H010 110.0 . . ?
O002 C011 O003 113.9(6) . . ?
O002 C011 C012 111.2(5) . . ?
O003 C011 C012 110.8(5) . . ?
O002 C011 H011 106.8 . . ?
O003 C011 H011 106.8 . . ?
C012 C011 H011 106.8 . . ?
N008 C012 C011 117.9(5) . . ?
N008 C012 C009 111.2(5) . . ?
C011 C012 C009 114.1(5) . . ?
N008 C012 H012 103.9 . . ?
C011 C012 H012 103.9 . . ?
C009 C012 H012 103.9 . . ?
O004 C013 C009 113.0(5) . . ?
O004 C013 C010 107.3(5) . . ?
C009 C013 C010 112.1(5) . . ?
O004 C013 H013 108.1 . . ?
C009 C013 H013 108.1 . . ?
C010 C013 H013 108.1 . . ?
C016 C014 S001 112.5(4) . . ?
C016 C014 H01A 109.1 . . ?
S001 C014 H01A 109.1 . . ?
C016 C014 H01B 109.1 . . ?
S001 C014 H01B 109.1 . . ?
H01A C014 H01B 107.8 . . ?
N008 C015 C021 110.1(6) . . ?
N008 C015 C024 114.0(6) . . ?
C021 C015 C024 110.1(6) . . ?
N008 C015 H015 107.4 . . ?
C021 C015 H015 107.4 . . ?
C024 C015 H015 107.4 . . ?
N008 C016 C014 110.1(6) . . ?
N008 C016 H01C 109.7 . . ?
C014 C016 H01C 109.6 . . ?
N008 C016 H01D 109.6 . . ?
C014 C016 H01D 109.6 . . ?
H01C C016 H01D 108.2 . . ?
O007 C017 C022 112.7(6) . . ?
O007 C017 H01E 109.0 . . ?
C022 C017 H01E 109.0 . . ?
O007 C017 H01F 109.0 . . ?
C022 C017 H01F 109.0 . . ?
H01E C017 H01F 107.8 . . ?
O003 C018 H01G 109.5 . . ?
O003 C018 H01H 109.5 . . ?
H01G C018 H01H 109.5 . . ?
O003 C018 H01I 109.5 . . ?
H01G C018 H01I 109.5 . . ?
H01H C018 H01I 109.5 . . ?
O007 C019 C010 109.4(5) . . ?
O007 C019 H01J 109.8 . . ?
C010 C019 H01J 109.8 . . ?
O007 C019 H01K 109.8 . . ?
C010 C019 H01K 109.8 . . ?
H01J C019 H01K 108.2 . . ?
O004 C020 C023 110.8(7) . . ?
O004 C020 H02A 109.5 . . ?
C023 C020 H02A 109.5 . . ?
O004 C020 H02B 109.5 . . ?
C023 C020 H02B 109.5 . . ?
H02A C020 H02B 108.1 . . ?
C015 C021 H02C 109.5 . . ?
C015 C021 H02D 109.5 . . ?
H02C C021 H02D 109.5 . . ?
C015 C021 H02E 109.5 . . ?
H02C C021 H02E 109.5 . . ?
H02D C021 H02E 109.5 . . ?
C025 C022 C030 116.4(11) . . ?
C025 C022 C017 124.9(11) . . ?
C030 C022 C017 118.7(12) . . ?
C027 C023 C031 113.5(13) . . ?
C027 C023 C020 123.9(10) . . ?
C031 C023 C020 122.6(12) . . ?
C015 C024 H02F 109.5 . . ?
C015 C024 H02G 109.5 . . ?
H02F C024 H02G 109.5 . . ?
C015 C024 H02H 109.5 . . ?
H02F C024 H02H 109.5 . . ?
H02G C024 H02H 109.5 . . ?
C022 C025 C026 126.7(15) . . ?
C022 C025 H025 116.6 . . ?
C026 C025 H025 116.6 . . ?
C032 C026 C025 117(2) . . ?
C032 C026 H026 121.3 . . ?
C025 C026 H026 121.3 . . ?
C023 C027 C033 121.9(17) . . ?
C023 C027 H027 119.0 . . ?
C033 C027 H027 119.1 . . ?
C029 C028 C031 145(4) . . ?
C029 C028 C033 48(3) . . ?
C031 C028 C033 100.6(18) . . ?
C029 C028 H028 107.4 . . ?
C031 C028 H028 107.4 . . ?
C033 C028 H028 144.2 . . ?
C028 C029 C033 105(3) . . ?
C028 C029 H029 127.5 . . ?
C033 C029 H029 127.4 . . ?
C034 C030 C022 119.5(18) . . ?
C034 C030 H030 120.2 . . ?
C022 C030 H030 120.2 . . ?
C023 C031 C028 112(3) . . ?
C023 C031 H031 123.7 . . ?
C028 C031 H031 123.8 . . ?
C026 C032 C034 119(2) . . ?
C026 C032 H032 120.5 . . ?
C034 C032 H032 120.6 . . ?
C029 C033 C027 113.7(18) . . ?
C029 C033 C028 26.8(9) . . ?
C027 C033 C028 86.9(13) . . ?
C029 C033 H033 123.2 . . ?
C027 C033 H033 123.1 . . ?
C028 C033 H033 150.0 . . ?
C030 C034 C032 119(2) . . ?
C030 C034 H034 120.3 . . ?
C032 C034 H034 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O005 S001 C009 C013 56.5(5) . . . . ?
O006 S001 C009 C013 -74.0(5) . . . . ?
C014 S001 C009 C013 172.5(4) . . . . ?
O005 S001 C009 C012 -71.5(5) . . . . ?
O006 S001 C009 C012 157.9(4) . . . . ?
C014 S001 C009 C012 44.5(5) . . . . ?
C011 O002 C010 C019 -176.1(5) . . . . ?
C011 O002 C010 C013 63.9(6) . . . . ?
C010 O002 C011 O003 66.5(7) . . . . ?
C010 O002 C011 C012 -59.5(7) . . . . ?
C018 O003 C011 O002 60.6(7) . . . . ?
C018 O003 C011 C012 -173.2(6) . . . . ?
C016 N008 C012 C011 -75.7(7) . . . . ?
C015 N008 C012 C011 66.9(7) . . . . ?
C016 N008 C012 C009 58.8(6) . . . . ?
C015 N008 C012 C009 -158.5(5) . . . . ?
O002 C011 C012 N008 -178.1(5) . . . . ?
O003 C011 C012 N008 54.1(7) . . . . ?
O002 C011 C012 C009 48.5(7) . . . . ?
O003 C011 C012 C009 -79.2(6) . . . . ?
C013 C009 C012 N008 179.5(5) . . . . ?
S001 C009 C012 N008 -49.5(6) . . . . ?
C013 C009 C012 C011 -44.0(6) . . . . ?
S001 C009 C012 C011 86.9(6) . . . . ?
C020 O004 C013 C009 85.9(7) . . . . ?
C020 O004 C013 C010 -149.9(5) . . . . ?
C012 C009 C013 O004 170.4(5) . . . . ?
S001 C009 C013 O004 38.9(6) . . . . ?
C012 C009 C013 C010 48.9(6) . . . . ?
S001 C009 C013 C010 -82.6(5) . . . . ?
O002 C010 C013 O004 178.0(5) . . . . ?
C019 C010 C013 O004 59.8(6) . . . . ?
O002 C010 C013 C009 -57.3(6) . . . . ?
C019 C010 C013 C009 -175.5(5) . . . . ?
O005 S001 C014 C016 65.5(6) . . . . ?
O006 S001 C014 C016 -165.2(5) . . . . ?
C009 S001 C014 C016 -50.6(6) . . . . ?
C012 N008 C015 C021 143.6(6) . . . . ?
C016 N008 C015 C021 -73.7(8) . . . . ?
C012 N008 C015 C024 -92.0(7) . . . . ?
C016 N008 C015 C024 50.6(8) . . . . ?
C012 N008 C016 C014 -66.7(7) . . . . ?
C015 N008 C016 C014 150.6(6) . . . . ?
S001 C014 C016 N008 63.0(7) . . . . ?
C019 O007 C017 C022 71.2(10) . . . . ?
C017 O007 C019 C010 174.6(5) . . . . ?
O002 C010 C019 O007 -63.5(7) . . . . ?
C013 C010 C019 O007 54.7(7) . . . . ?
C013 O004 C020 C023 175.4(6) . . . . ?
O007 C017 C022 C025 -117.2(12) . . . . ?
O007 C017 C022 C030 62.4(14) . . . . ?
O004 C020 C023 C027 -9(2) . . . . ?
O004 C020 C023 C031 173.7(12) . . . . ?
C030 C022 C025 C026 5(2) . . . . ?
C017 C022 C025 C026 -175.8(15) . . . . ?
C022 C025 C026 C032 -11(4) . . . . ?
C031 C023 C027 C033 13(4) . . . . ?
C020 C023 C027 C033 -164(3) . . . . ?
C031 C028 C029 C033 31(10) . . . . ?
C025 C022 C030 C034 -3(3) . . . . ?
C017 C022 C030 C034 178(2) . . . . ?
C027 C023 C031 C028 6(3) . . . . ?
C020 C023 C031 C028 -176.6(16) . . . . ?
C029 C028 C031 C023 -39(11) . . . . ?
C033 C028 C031 C023 -16(3) . . . . ?
C025 C026 C032 C034 14(5) . . . . ?
C028 C029 C033 C027 1(5) . . . . ?
C023 C027 C033 C029 -20(5) . . . . ?
C023 C027 C033 C028 -19(4) . . . . ?
C031 C028 C033 C029 -163(5) . . . . ?
C029 C028 C033 C027 -179(5) . . . . ?
C031 C028 C033 C027 19(4) . . . . ?
C022 C030 C034 C032 7(4) . . . . ?
C026 C032 C034 C030 -13(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.055
